| Properties | Image |
|---|
| MNX_ID | MNXM1127163 |
 |
| reference | chebi:164582 |
| formula | C19H24N4O4S |
| global charge | 0 |
| mol weight | 404.492 |
| InChIKey | XKKBFNPJFZLTMY-CWRNSKLLSA-N |
| InChI | InChI=1S/C19H24N4O4S/c20-13(8-11-9-21-14-5-2-1-4-12(11)14)17(24)22-15(10-28)18(25)23-7-3-6-16(23)19(26)27/h1-2,4-5,9,13,15-16,21,28H,3,6-8,10,20H2,(H,22,24)(H,26,27)/t13-,15-,16+/m0/s1 |
| SMILES | N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H24N4O4S/c20-13(8-11-9-21-14-5-2-1-4-12(11)14)17(24)22-15(10-28)18(25)23-7-3-6-16(23)19(26)27/h1-2,4-5,9,13,15-16,21,28H,3,6-8,10,20H2,(H,22,24)(H,26,27)/t13-,15-,16+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:14]2[C:12](=[CH:4]1)[C:11]([CH2:8][C@@H:13]([C:17](=[N:22][C@@H:15]([CH2:10][SH:28])[C:18]([N:23]1[CH2:7][CH2:3][CH2:6][C@@H:16]1[C:19](=[O:26])[OH:27])=[O:25])[OH:24])[NH2:20])=[CH:9][NH:21]2 |
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